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Compile Data Set for Download or QSAR

Found 1400 hits with Last Name = 'mao' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50162774
PNG
(ABT-199 | VENETOCLAX | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<0.0100n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50162797
PNG
(CHEMBL3793424)
Show SMILES Cc1c(cnn1CC12CC3CC(CC(C3)C1)C2)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
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<0.0100n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50514200
PNG
(CHEMBL4446378 | US10703733, Comparative Example 1)
Show SMILES CO[C@H]1\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]4CC[C@@H]14)c3c2
Show InChI InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of human Biotin-DMRPEIWIAQELRRIGDEFNAYYARR peptide binding to 6XHis-tagged human MCl-1 (171 to 327 residues) expressed in Escherichia coli...


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM333146
PNG
(Compound I | US10196404, Example 1 | US10196404, E...)
Show SMILES Cc1c-2c(CSCc3cc(CSc4cc(OCCCc5c(C(O)=O)n(C)c6c-2c(Cl)ccc56)c2ccccc2c4)n(C)n3)nn1C
Show InChI InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
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0.170n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MCl-1 (unknown origin) expressed in Escherichia coli cells after 120 to 180 mins by TR-FRET-binding affinity assa...


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50519614
PNG
(CHEMBL4439276)
Show SMILES CN1CCN(CCOc2ccc(-c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc5ccnn5CC(F)(F)F)C(O)=O)c34)-c3ccc(F)o3)c(C)c2Cl)CC1
Show InChI InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of MCl-1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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0.450n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MCl-1 (unknown origin) after 60 mins by TR-FRET-binding affinity assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<0.5n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-Bax peptide binding to Bcl-xL (unknown origin) by time-resolved fluorescence resonance energy transfer assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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0.900n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of FAM-GQVGRQLAIIGDDINR peptide binding to human Bcl-xL after 15 mins by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-Bax peptide binding to Bcl2 (unknown origin) by time-resolved fluorescence resonance energy transfer assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50266959
PNG
(CHEMBL4085804)
Show SMILES CC(C)n1c(C)c(c(c1-c1ccc(Cl)cc1)-c1cc(F)cc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1)S(C)(=O)=O
Show InChI InChI=1S/C53H59ClF4N6O7S4/c1-35(2)64-36(3)52(73(4,66)67)50(51(64)37-10-12-39(54)13-11-37)38-30-40(55)32-44(31-38)63-28-26-62(27-29-63)43-16-14-41(15-17-43)60-75(70,71)47-18-19-48(49(33-47)74(68,69)53(56,57)58)59-42(34-72-46-8-6-5-7-9-46)20-23-61-24-21-45(65)22-25-61/h5-19,30-33,35,42,45,59-60,65H,20-29,34H2,1-4H3/t42-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50266959
PNG
(CHEMBL4085804)
Show SMILES CC(C)n1c(C)c(c(c1-c1ccc(Cl)cc1)-c1cc(F)cc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1)S(C)(=O)=O
Show InChI InChI=1S/C53H59ClF4N6O7S4/c1-35(2)64-36(3)52(73(4,66)67)50(51(64)37-10-12-39(54)13-11-37)38-30-40(55)32-44(31-38)63-28-26-62(27-29-63)43-16-14-41(15-17-43)60-75(70,71)47-18-19-48(49(33-47)74(68,69)53(56,57)58)59-42(34-72-46-8-6-5-7-9-46)20-23-61-24-21-45(65)22-25-61/h5-19,30-33,35,42,45,59-60,65H,20-29,34H2,1-4H3/t42-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-Bax peptide binding to MCl-1 (unknown origin) by time-resolved fluorescence resonance energy transfer assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
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1.10n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227831
PNG
(CHEMBL52242)
Show SMILES COc1cccc(CCc2ccccc2OCC(O)CN(C)C)c1
Show InChI InChI=1S/C20H27NO3/c1-21(2)14-18(22)15-24-20-10-5-4-8-17(20)12-11-16-7-6-9-19(13-16)23-3/h4-10,13,18,22H,11-12,14-15H2,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM177786
PNG
(US9120791, Example 1 | US9120791, Example 38 | US9...)
Show SMILES Oc1ccc(cc1)N(C(=O)c1cc(-c2cc3OCOc3cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n2CCCCc12)c1ccccc1
Show InChI InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin) after 2 hrs by fluorescein-PUMA based fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227791
PNG
(CHEMBL53815)
Show SMILES CN(C)CCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C19H25NO/c1-20(2)15-8-16-21-19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17/h3-7,9-12H,8,13-16H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227978
PNG
(CHEMBL53316)
Show SMILES CN(C)CCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C18H23NO/c1-19(2)14-15-20-18-11-7-6-10-17(18)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3
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6.30n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50228190
PNG
(CHEMBL54263)
Show SMILES CN(C)CCCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C20H27NO/c1-21(2)16-8-9-17-22-20-13-7-6-12-19(20)15-14-18-10-4-3-5-11-18/h3-7,10-13H,8-9,14-17H2,1-2H3
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9.80n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50266967
PNG
(CHEBI:66678 | CHEMBL3393621)
Show SMILES Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)cc1C(=O)c1ccccc1O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H
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10n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of MCl-1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227787
PNG
(CHEMBL1743933)
Show SMILES Cl.COc1cccc(CCc2ccccc2OCCCCN(C)C)c1
Show InChI InChI=1S/C21H29NO2/c1-22(2)15-6-7-16-24-21-12-5-4-10-19(21)14-13-18-9-8-11-20(17-18)23-3/h4-5,8-12,17H,6-7,13-16H2,1-3H3
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13n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227837
PNG
(CHEMBL52131)
Show SMILES CN(C)CC(O)COc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C19H25NO2/c1-20(2)14-18(21)15-22-19-11-7-6-10-17(19)13-12-16-8-4-3-5-9-16/h3-11,18,21H,12-15H2,1-2H3
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14n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50093789
PNG
(CHEMBL541829 | Succinic acid mono-(2-dimethylamino...)
Show SMILES COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)=O)c1
Show InChI InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
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18n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227788
PNG
(CHEMBL1743936)
Show SMILES Cl.CN(C)CCCOc1ccccc1CCc1ccc(cc1)N(C)C
Show InChI InChI=1S/C21H30N2O/c1-22(2)16-7-17-24-21-9-6-5-8-19(21)13-10-18-11-14-20(15-12-18)23(3)4/h5-6,8-9,11-12,14-15H,7,10,13,16-17H2,1-4H3
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23n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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25n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-BakBH3 peptide binding to recombinant human MCL1 after 15 mins by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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25n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of MCl-1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227974
PNG
(CHEMBL298554)
Show SMILES CN(C)CCCOc1ccc(Cl)cc1CCc1ccccc1
Show InChI InChI=1S/C19H24ClNO/c1-21(2)13-6-14-22-19-12-11-18(20)15-17(19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3
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26n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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31n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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35n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-BakBH3 peptide binding to recombinant human Bcl2 after 15 mins by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227976
PNG
(CHEMBL299389)
Show SMILES CN(C)CCCCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C21H29NO/c1-22(2)17-9-4-10-18-23-21-14-8-7-13-20(21)16-15-19-11-5-3-6-12-19/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3
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38n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227653
PNG
(CHEMBL299207)
Show SMILES CN(C)CC(COc1ccccc1CCc1cccc(F)c1)OC(=O)CCC(O)=O
Show InChI InChI=1S/C23H28FNO5/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27)
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41n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50525271
PNG
(CHEMBL4519497)
Show SMILES O=C1N=C2C3C=CC=C4C3C(=CC=C4N3CCSCC3)C2=C1C#N
Show InChI InChI=1S/C19H15N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5,13,16H,6-9H2
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58n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of MCl-1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227977
PNG
(CHEMBL300631)
Show SMILES CCCCN(C)CCCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C23H33NO/c1-3-4-18-24(2)19-10-11-20-25-23-15-9-8-14-22(23)17-16-21-12-6-5-7-13-21/h5-9,12-15H,3-4,10-11,16-20H2,1-2H3
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68n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227790
PNG
(CHEMBL53344)
Show SMILES CNCCCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C19H25NO/c1-20-15-7-8-16-21-19-12-6-5-11-18(19)14-13-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3
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71n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227789
PNG
(CHEMBL412653)
Show SMILES CN(C)CCCCCCOc1ccccc1CCc1ccccc1
Show InChI InChI=1S/C22H31NO/c1-23(2)18-10-3-4-11-19-24-22-15-9-8-14-21(22)17-16-20-12-6-5-7-13-20/h5-9,12-15H,3-4,10-11,16-19H2,1-2H3
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75n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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76n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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122n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of adenosine receptor A1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50266958
PNG
(CHEMBL4077940)
Show SMILES CC(C)Oc1cc(ccc1N)C(=O)Nc1ccc(nc1OC(C)C)C(=O)Nc1ccc(cc1OC(C)C)C(O)=O
Show InChI InChI=1S/C29H34N4O7/c1-15(2)38-24-13-18(7-9-20(24)30)26(34)32-23-12-11-22(33-28(23)40-17(5)6)27(35)31-21-10-8-19(29(36)37)14-25(21)39-16(3)4/h7-17H,30H2,1-6H3,(H,31,35)(H,32,34)(H,36,37)
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179n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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180n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of MCl-1 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM174838
PNG
(US9115061, I)
Show SMILES Cc1cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c1O
Show InChI InChI=1S/C38H30O8/c1-19-13-23-25(17-29(41)37(45)33(23)27(39)15-21-9-5-3-6-10-21)35(43)31(19)32-20(2)14-24-26(36(32)44)18-30(42)38(46)34(24)28(40)16-22-11-7-4-8-12-22/h3-14,17-18,41-46H,15-16H2,1-2H3
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190n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-BakBH3 peptide binding to GST-tagged Bcl-xL (unknown origin) preincubated for 10 mins followed by substrate addition measured after...


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50227832
PNG
(CHEMBL54101)
Show SMILES CN(CCCCOc1ccccc1CCc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C26H31NO/c1-27(22-24-14-6-3-7-15-24)20-10-11-21-28-26-17-9-8-16-25(26)19-18-23-12-4-2-5-13-23/h2-9,12-17H,10-11,18-22H2,1H3
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198n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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283n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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284n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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285n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-w (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM50525271
PNG
(CHEMBL4519497)
Show SMILES O=C1N=C2C3C=CC=C4C3C(=CC=C4N3CCSCC3)C2=C1C#N
Show InChI InChI=1S/C19H15N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5,13,16H,6-9H2
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310n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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320n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer


(Homo sapiens (Human))
BDBM174838
PNG
(US9115061, I)
Show SMILES Cc1cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c1O
Show InChI InChI=1S/C38H30O8/c1-19-13-23-25(17-29(41)37(45)33(23)27(39)15-21-9-5-3-6-10-21)35(43)31(19)32-20(2)14-24-26(36(32)44)18-30(42)38(46)34(24)28(40)16-22-11-7-4-8-12-22/h3-14,17-18,41-46H,15-16H2,1-2H3
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360n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Flu-BakBH3 peptide binding to GST-tagged Bcl2 (unknown origin) after 2 mins by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50228189
PNG
(CHEMBL52710)
Show SMILES CN(C)CCCCOc1ccc(CCc2ccccc2)cc1
Show InChI InChI=1S/C20H27NO/c1-21(2)16-6-7-17-22-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3
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416n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
Bcl-xL/Bcl-2-binding component 3


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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480n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin)


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM53290
PNG
(2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynapht...)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
Show InChI InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
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490n/an/an/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of human MCl-1 by fluorescence polarization assay


Eur J Med Chem 177: 63-75 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.019
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50228052
PNG
(CHEMBL52982)
Show SMILES CN(C)CCCCOc1cccc(CCc2ccccc2)c1
Show InChI InChI=1S/C20H27NO/c1-21(2)15-6-7-16-22-20-12-8-11-19(17-20)14-13-18-9-4-3-5-10-18/h3-5,8-12,17H,6-7,13-16H2,1-2H3
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517n/an/an/an/an/an/an/an/a



Mitsubishi Kasei Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.


J Med Chem 33: 1818-23 (1990)


Article DOI: 10.1021/jm00168a043
BindingDB Entry DOI: 10.7270/Q2FB5559
More data for this
Ligand-Target Pair
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